[1-(cyanomethyl)cyclopropyl]methyl thiophene-2-carboxylate

C11H11NO2S — CID 71987585

IUPAC[1-(cyanomethyl)cyclopropyl]methyl thiophene-2-carboxylate
SMILESN#CCC1(COC(=O)c2cccs2)CC1
InChIInChI=1S/C11H11NO2S/c12-6-5-11(3-4-11)8-14-10(13)9-2-1-7-15-9/h1-2,7H,3-5,8H2
InChIKeyQCNAEUFXVWTARX-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.60
Rot. Bonds4

About [1-(cyanomethyl)cyclopropyl]methyl thiophene-2-carboxylate

[1-(cyanomethyl)cyclopropyl]methyl thiophene-2-carboxylate (PubChem CID 71987585) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is [1-(cyanomethyl)cyclopropyl]methyl thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(cyanomethyl)cyclopropyl]methyl thiophene-2-carboxylate
PubChem CID71987585
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name[1-(cyanomethyl)cyclopropyl]methyl thiophene-2-carboxylate
SMILESN#CCC1(COC(=O)c2cccs2)CC1
InChIInChI=1S/C11H11NO2S/c12-6-5-11(3-4-11)8-14-10(13)9-2-1-7-15-9/h1-2,7H,3-5,8H2
InChIKeyQCNAEUFXVWTARX-UHFFFAOYSA-N
XLogP2.60
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-thenoate
CID 76052
Butyl 2-thenoate
CID 91997
Ethyl 4-cyano-5-(methylthio)thiophene-2-carboxylate
CID 816702
2-Thiophenecarboxylic acid, propyl ester
CID 573763
Methyl 3-cyanothiophene-2-carboxylate
CID 2807578
Ethyl 5-cyano-3-methylthiophene-2-carboxylate
CID 59179684
(3-Fluoro-3-methylbutyl) thiophene-2-carboxylate
CID 146343368
2-Thiophenecarboxylic acid, pentyl ester
CID 574114
Ethyl 3-ethylthiophene-2-carboxylate
CID 14710233
Ethyl 3-methylthiophene-2-carboxylate
CID 18347931
Propyl 3-methyl-2-thiophenecarboxylate
CID 43389525
But-3-en-1-yl thiophene-2-carboxylate
CID 102577380

Frequently Asked Questions

What is the IUPAC name of [1-(cyanomethyl)cyclopropyl]methyl thiophene-2-carboxylate?
The IUPAC name of [1-(cyanomethyl)cyclopropyl]methyl thiophene-2-carboxylate (CID 71987585) is [1-(cyanomethyl)cyclopropyl]methyl thiophene-2-carboxylate.
What is the SMILES notation for [1-(cyanomethyl)cyclopropyl]methyl thiophene-2-carboxylate?
The canonical SMILES for [1-(cyanomethyl)cyclopropyl]methyl thiophene-2-carboxylate is N#CCC1(COC(=O)c2cccs2)CC1.
What is the InChIKey of [1-(cyanomethyl)cyclopropyl]methyl thiophene-2-carboxylate?
The InChIKey is QCNAEUFXVWTARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c12-6-5-11(3-4-11)8-14-10(13)9-2-1-7-15-9/h1-2,7H,3-5,8H2.
What are the key properties of [1-(cyanomethyl)cyclopropyl]methyl thiophene-2-carboxylate?
[1-(cyanomethyl)cyclopropyl]methyl thiophene-2-carboxylate has a molecular weight of 221.28 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyanomethyl)cyclopropyl]methyl thiophene-2-carboxylate is sourced from PubChem (CID 71987585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).